Chemical ID: 5366072

CC(C)(C)c1csc(n1)SCC(=O)Nc2ccc(cn2)Br
Chemical ID:
5366072
Name [?]:
N-(5-bromo-2-pyridyl)-2-(4-tert-butylthiazol-2-yl)sulfanyl-acetamide
SMILES [?]:
CC(C)(C)c1csc(n1)SCC(=O)Nc2ccc(cn2)Br
InChi [?]:
InChI=1/C14H16BrN3OS2/c1-14(2,3)10-7-20-13(17-10)21-8-12(19)18-11-5-4-9(15)6-16-11/h4-7H,8H2,1-3H3,(H,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,16,19,6,11,18,5,15,12,8,2,21,20,9,14,13,7,10/E:(1,2,3)/rA:21nCCCCCCSCNSCCONCCCCCNBr/rB:s1;s2;s2;s2;d5;s6;s7;s5d8;s8;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H16BrN3OS2
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.6959
Area:543.514
Solvation:-3.89194
Coulombic:-29.6751
Bond Count [?]
All:22
Single:16
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:386.332
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.01
LogP (Chemaxon):4.93

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue